N-methyl-N-[(5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 819167
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN(Cc1n(cnn1)C(C)C)C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H25N5O3S/c1-12(2)20-11-16-17-15(20)10-18(3)8-13-6-7-14(23-13)9-19(4)24(5,21)22/h6-7,11-12H,8-10H2,1-5H3
• InChIKey: JYCRBSZXZLDIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-{[5-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-[(5-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.7356984
• Log P: -0.7260028
• 摩尔折射率: 94.4587 cm^3
• 极化性: 36.106632 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1719731

Provided by Chembridge

• Log P: 0.89
• LOG S: -1.54
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0